2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile

C26H25N5OS — CID 135248001

IUPAC2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCCCC2)nc2cc(NCc3ccccc3)sc2c1=O
InChIInChI=1S/C26H25N5OS/c27-16-20-11-5-6-12-21(20)18-31-25(32)24-22(29-26(31)30-13-7-2-8-14-30)15-23(33-24)28-17-19-9-3-1-4-10-19/h1,3-6,9-12,15,28H,2,7-8,13-14,17-18H2
InChIKeyWLPFPFPUKIIFJQ-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.98
Rot. Bonds6

About 2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile

2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile (PubChem CID 135248001) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
PubChem CID135248001
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCCCC2)nc2cc(NCc3ccccc3)sc2c1=O
InChIInChI=1S/C26H25N5OS/c27-16-20-11-5-6-12-21(20)18-31-25(32)24-22(29-26(31)30-13-7-2-8-14-30)15-23(33-24)28-17-19-9-3-1-4-10-19/h1,3-6,9-12,15,28H,2,7-8,13-14,17-18H2
InChIKeyWLPFPFPUKIIFJQ-UHFFFAOYSA-N
XLogP4.98
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 71585260
N-[(2-chlorophenyl)methyl]-3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-6-carboxamide
CID 135248006
2-[(4-oxo-2-piperidin-1-yl-6-propanoylthieno[3,2-d]pyrimidin-3-yl)methyl]benzonitrile
CID 135247928
2-[(9-oxo-11-piperidin-1-yl-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)methyl]benzonitrile
CID 135247950
3-[(2-cyanophenyl)methyl]-2-(3-hydroxypiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidine-6-carboxylic acid
CID 123752519
(2S)-2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 135236379
(2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid
CID 135236351
3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide
CID 123900067
2-[(6-fluoro-7-morpholin-4-yl-4-oxo-2-piperidin-1-ylquinazolin-3-yl)methyl]benzonitrile
CID 142948372
tert-butyl N-[(3S)-1-[3-[(2-cyanophenyl)methyl]-6-(difluoromethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 162570347
2-[[2-(3-aminopiperidin-1-yl)-6-chloro-4-oxoquinazolin-3-yl]methyl]benzonitrile
CID 68638333
3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylimidazo[4,5-c]pyridine-6-carboxamide
CID 58638278

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile (CID 135248001) is 2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCCCC2)nc2cc(NCc3ccccc3)sc2c1=O.
What is the InChIKey of 2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
The InChIKey is WLPFPFPUKIIFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c27-16-20-11-5-6-12-21(20)18-31-25(32)24-22(29-26(31)30-13-7-2-8-14-30)15-23(33-24)28-17-19-9-3-1-4-10-19/h1,3-6,9-12,15,28H,2,7-8,13-14,17-18H2.
What are the key properties of 2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile?
2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile has a molecular weight of 455.59 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(benzylamino)-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 135248001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).